MXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.47Å | 1.57Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | trip | 1.14Å | 1.15Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 119.2° | 120.0° |
| C7 | C1 | C6 | 121.2° | 120.0° |
| C1 | C7 | O10 | 109.7° | 109.5° |
| C1 | C7 | C8 | 111.0° | 109.5° |
| C1 | C7 | H7 | 108.2° | 109.5° |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| O10 | C7 | C8 | 109.1° | 109.4° |
| O10 | C7 | H7 | 110.1° | 109.5° |
| C7 | O10 | HO10 | 109.5° | 113.9° |
| C8 | C7 | H7 | 108.8° | 109.4° |
| C7 | C8 | N9 | 179.8° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C6 | 180.0° | 179.7° |
| C7 | C1 | C2 | C3 | 180.0° | 179.8° |
| C7 | C1 | C2 | H2 | 0.0° | 0.3° |
| C7 | C1 | C6 | C5 | 179.9° | 179.7° |
| C7 | C1 | C6 | H6 | 0.1° | 0.2° |
| C1 | C7 | O10 | C8 | 121.8° | 120.0° |
| C1 | C7 | O10 | H7 | 118.9° | 120.1° |
| C1 | C7 | C8 | H7 | 118.9° | 120.1° |
| C1 | C7 | C8 | N9 | 23.0° | 4.6° |
| C1 | C7 | O10 | HO10 | 99.1° | 60.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | C7 | O10 | 103.4° | 145.0° |
| C2 | C1 | C7 | C8 | 135.9° | 95.0° |
| C2 | C1 | C7 | H7 | 16.6° | 25.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C7 | O10 | 76.5° | 35.2° |
| C6 | C1 | C7 | C8 | 44.1° | 84.7° |
| C6 | C1 | C7 | H7 | 163.4° | 155.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| O10 | C7 | C8 | H7 | 120.1° | 119.9° |
| O10 | C7 | C8 | N9 | 98.0° | 124.6° |
| C8 | C7 | O10 | HO10 | 139.1° | 60.1° |
| H7 | C7 | C8 | N9 | 141.9° | 115.5° |
| H7 | C7 | O10 | HO10 | 19.8° | 180.0° |
